1-amino-3-(morpholin-4-yl)propan-2-ol

• ChemBase ID: 123449
• Molecular Formular: C7H16N2O2
• Molecular Mass: 160.21414
• Monoisotopic Mass: 160.12117776
• SMILES: N1(CC(O)CN)CCOCC1
• Canonical SMILES: NCC(CN1CCOCC1)O
• InChI: InChI=1S/C7H16N2O2/c8-5-7(10)6-9-1-3-11-4-2-9/h7,10H,1-6,8H2
• InChIKey: YSGPOQDTHDLUGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(morpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(morpholin-4-yl)propan-2-ol
• Synonyms: 1-amino-3-morpholinopropan-2-ol; 1-amino-3-morpholin-4-ylpropan-2-ol

Database IDs

• CAS Number: 39849-45-1
• MDL Number: MFCD00462792
• PubChem SID: 162217802
• PubChem CID: 2832231

CALCULATED PROPERTIES

• Acid pKa: 14.532986
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.286327
• LogD (pH = 7.4): -3.590774
• Log P: -1.4556497
• Molar Refractivity: 42.9749 cm^3
• Polarizability: 17.269913 Å^3
• Polar Surface Area: 58.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37 - 39°C
• Hydrophobicity(logP): -1.159

Product Information

• Purity: 95%; 95+%; 98%